CID 170769777

C14H18F3N2O4S- — CID 170769777

IUPAC—
SMILES[H]/N=[S-](=O)/C(CC[C@](O)(c1ccccc1)C(F)(F)F)C[C@H](N)C(=O)O
InChIInChI=1S/C14H18F3N2O4S/c15-14(16,17)13(22,9-4-2-1-3-5-9)7-6-10(24(19)23)8-11(18)12(20)21/h1-5,10-11,19,22H,6-8,18H2,(H,20,21)/q-1/t10?,11-,13-/m0/s1
InChIKeyNYCFGGAXYIKRNB-KUNJKIHDSA-N
MW367.37 g/mol
LogP2.11
Rot. Bonds8

About CID 170769777

CID 170769777 (PubChem CID 170769777) has the molecular formula C14H18F3N2O4S- and a molecular weight of 367.37 g/mol.

Molecular Properties

Compound NameCID 170769777
PubChem CID170769777
Molecular FormulaC14H18F3N2O4S-
Molecular Weight367.37 g/mol
Exact Mass367.09
IUPAC Name—
SMILES[H]/N=[S-](=O)/C(CC[C@](O)(c1ccccc1)C(F)(F)F)C[C@H](N)C(=O)O
InChIInChI=1S/C14H18F3N2O4S/c15-14(16,17)13(22,9-4-2-1-3-5-9)7-6-10(24(19)23)8-11(18)12(20)21/h1-5,10-11,19,22H,6-8,18H2,(H,20,21)/q-1/t10?,11-,13-/m0/s1
InChIKeyNYCFGGAXYIKRNB-KUNJKIHDSA-N
XLogP2.11
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170769777?
The IUPAC name of CID 170769777 (CID 170769777) is not available.
What is the SMILES notation for CID 170769777?
The canonical SMILES for CID 170769777 is [H]/N=[S-](=O)/C(CC[C@](O)(c1ccccc1)C(F)(F)F)C[C@H](N)C(=O)O.
What is the InChIKey of CID 170769777?
The InChIKey is NYCFGGAXYIKRNB-KUNJKIHDSA-N. The full InChI is InChI=1S/C14H18F3N2O4S/c15-14(16,17)13(22,9-4-2-1-3-5-9)7-6-10(24(19)23)8-11(18)12(20)21/h1-5,10-11,19,22H,6-8,18H2,(H,20,21)/q-1/t10?,11-,13-/m0/s1.
What are the key properties of CID 170769777?
CID 170769777 has a molecular weight of 367.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170769777 is sourced from PubChem (CID 170769777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).